12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide

C27H30N4O2 — CID 171144940

IUPAC12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide
SMILESCc1ccc(C(=O)N2C3CCC2Cn2c(-c4ccccc4)nc(C(=O)N(C)C)c2C3)cc1C
InChIInChI=1S/C27H30N4O2/c1-17-10-11-20(14-18(17)2)26(32)31-21-12-13-22(31)16-30-23(15-21)24(27(33)29(3)4)28-25(30)19-8-6-5-7-9-19/h5-11,14,21-22H,12-13,15-16H2,1-4H3
InChIKeyXGLYVSLRXKFJDF-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.10
Rot. Bonds3

About 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide

12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide (PubChem CID 171144940) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide.

Molecular Properties

Compound Name12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide
PubChem CID171144940
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide
SMILESCc1ccc(C(=O)N2C3CCC2Cn2c(-c4ccccc4)nc(C(=O)N(C)C)c2C3)cc1C
InChIInChI=1S/C27H30N4O2/c1-17-10-11-20(14-18(17)2)26(32)31-21-12-13-22(31)16-30-23(15-21)24(27(33)29(3)4)28-25(30)19-8-6-5-7-9-19/h5-11,14,21-22H,12-13,15-16H2,1-4H3
InChIKeyXGLYVSLRXKFJDF-UHFFFAOYSA-N
XLogP4.10
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-(6-methoxypyridine-3-carbonyl)-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide
CID 171141260
(3,4-dimethylphenyl)-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 122255429
(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336171
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
(3,4-dimethylphenyl)-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195475
9-(3,4-dimethylphenyl)-N,N,7-trimethyl-8-oxo-2-phenylpurine-6-carboxamide
CID 20854911
(3,4-dimethylphenyl)-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 46091534
[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone
CID 139029032
(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336652
2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
CID 67175440
N,3,4-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6462643
(6S)-3-cyclopropyl-6-(3,4-dimethylphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 99812296

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide?
The IUPAC name of 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide (CID 171144940) is 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide.
What is the SMILES notation for 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide?
The canonical SMILES for 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide is Cc1ccc(C(=O)N2C3CCC2Cn2c(-c4ccccc4)nc(C(=O)N(C)C)c2C3)cc1C.
What is the InChIKey of 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide?
The InChIKey is XGLYVSLRXKFJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-17-10-11-20(14-18(17)2)26(32)31-21-12-13-22(31)16-30-23(15-21)24(27(33)29(3)4)28-25(30)19-8-6-5-7-9-19/h5-11,14,21-22H,12-13,15-16H2,1-4H3.
What are the key properties of 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide?
12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethylbenzoyl)-N,N-dimethyl-4-phenyl-3,5,12-triazatricyclo[7.2.1.03,7]dodeca-4,6-diene-6-carboxamide is sourced from PubChem (CID 171144940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).